USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 130 hydrogens (27 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 3 CGUHE22 : A 3 CGUOE22 : A 3 CGU CD2 :(short bond) USER MOD NoAdj-H: A 3 CGUHE12 : A 3 CGUOE12 : A 3 CGU CD1 :(short bond) USER MOD NoAdj-H: A 3 CGU H : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 4 CGUHE22 : A 4 CGUOE22 : A 4 CGU CD2 :(short bond) USER MOD NoAdj-H: A 4 CGUHE12 : A 4 CGUOE12 : A 4 CGU CD1 :(short bond) USER MOD NoAdj-H: A 4 CGU HN2 : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 7 CGUHE22 : A 7 CGUOE22 : A 7 CGU CD2 :(short bond) USER MOD NoAdj-H: A 7 CGUHE12 : A 7 CGUOE12 : A 7 CGU CD1 :(short bond) USER MOD NoAdj-H: A 7 CGU HN2 : A 7 CGU N : A 6 ALA C :(H bumps) USER MOD NoAdj-H: A 7 CGU H : A 7 CGU N : A 6 ALA C :(H bumps) USER MOD NoAdj-H: A 10 CGUHE22 : A 10 CGUOE22 : A 10 CGU CD2 :(short bond) USER MOD NoAdj-H: A 10 CGUHE12 : A 10 CGUOE12 : A 10 CGU CD1 :(short bond) USER MOD NoAdj-H: A 10 CGU HN2 : A 10 CGU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 10 CGU H : A 10 CGU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 14 CGUHE22 : A 14 CGUOE22 : A 14 CGU CD2 :(short bond) USER MOD NoAdj-H: A 14 CGUHE12 : A 14 CGUOE12 : A 14 CGU CD1 :(short bond) USER MOD NoAdj-H: A 14 CGU HN2 : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 14 CGU H : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -156:sc= 0.905 (180deg=-0.138) USER MOD Single : A 8 LYS NZ :NH3+ 140:sc= 0.679! (180deg=-3!) USER MOD Single : A 17 ASN : amide:sc= -2.23! C(o=-2.2!,f=-2.1!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.073 3.735 1.024 1.00 0.66 N ATOM 2 CA GLY A 1 1.748 2.343 0.587 1.00 0.58 C ATOM 3 C GLY A 1 2.927 1.421 0.912 1.00 0.45 C ATOM 4 O GLY A 1 4.037 1.872 1.091 1.00 0.51 O ATOM 0 H1 GLY A 1 1.192 4.261 1.191 1.00 0.66 H new ATOM 0 H2 GLY A 1 2.628 3.702 1.903 1.00 0.66 H new ATOM 0 H3 GLY A 1 2.626 4.211 0.283 1.00 0.66 H new ATOM 0 HA2 GLY A 1 0.848 1.992 1.091 1.00 0.58 H new ATOM 0 HA3 GLY A 1 1.542 2.325 -0.483 1.00 0.58 H new ATOM 10 N GLU A 2 2.694 0.137 0.995 1.00 0.39 N ATOM 11 CA GLU A 2 3.803 -0.819 1.317 1.00 0.33 C ATOM 12 C GLU A 2 4.995 -0.596 0.371 1.00 0.26 C ATOM 13 O GLU A 2 6.120 -0.400 0.803 1.00 0.28 O ATOM 14 CB GLU A 2 3.284 -2.249 1.152 1.00 0.42 C ATOM 15 CG GLU A 2 4.360 -3.244 1.598 1.00 0.48 C ATOM 16 CD GLU A 2 3.910 -4.665 1.262 1.00 0.60 C ATOM 17 OE1 GLU A 2 4.010 -5.035 0.105 1.00 0.72 O ATOM 18 OE2 GLU A 2 3.469 -5.355 2.166 1.00 0.78 O1- ATOM 0 H GLU A 2 1.781 -0.295 0.854 1.00 0.39 H new ATOM 0 HA GLU A 2 4.135 -0.653 2.342 1.00 0.33 H new ATOM 0 HB2 GLU A 2 2.379 -2.388 1.743 1.00 0.42 H new ATOM 0 HB3 GLU A 2 3.016 -2.431 0.111 1.00 0.42 H new ATOM 0 HG2 GLU A 2 5.304 -3.023 1.100 1.00 0.48 H new ATOM 0 HG3 GLU A 2 4.535 -3.150 2.670 1.00 0.48 H new HETATM 25 N CGU A 3 4.752 -0.631 -0.915 1.00 0.26 N HETATM 26 CA CGU A 3 5.855 -0.430 -1.905 1.00 0.24 C HETATM 27 C CGU A 3 6.666 0.818 -1.532 1.00 0.20 C HETATM 28 O CGU A 3 7.881 0.829 -1.628 1.00 0.23 O HETATM 29 CB CGU A 3 5.249 -0.246 -3.317 1.00 0.28 C HETATM 30 CG CGU A 3 6.379 -0.003 -4.333 1.00 0.23 C HETATM 31 CD1 CGU A 3 7.296 -1.232 -4.441 1.00 0.26 C HETATM 32 CD2 CGU A 3 5.811 0.283 -5.731 1.00 0.29 C HETATM 33 OE11 CGU A 3 8.337 -1.107 -5.070 1.00 0.31 O HETATM 34 OE12 CGU A 3 6.946 -2.274 -3.914 1.00 0.37 O HETATM 35 OE21 CGU A 3 6.610 0.374 -6.656 1.00 0.46 O HETATM 36 OE22 CGU A 3 4.604 0.409 -5.860 1.00 0.32 O HETATM 0 HN2 CGU A 3 4.114 -1.420 -1.016 1.00 0.26 H new HETATM 0 HG CGU A 3 6.945 0.857 -3.976 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.678 -1.131 -3.597 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.556 0.595 -3.320 1.00 0.28 H new HETATM 0 HA CGU A 3 6.510 -1.301 -1.897 1.00 0.24 H new HETATM 42 N CGU A 4 6.007 1.862 -1.102 1.00 0.21 N HETATM 43 CA CGU A 4 6.735 3.106 -0.717 1.00 0.22 C HETATM 44 C CGU A 4 7.719 2.783 0.405 1.00 0.19 C HETATM 45 O CGU A 4 8.838 3.268 0.424 1.00 0.23 O HETATM 46 CB CGU A 4 5.730 4.152 -0.235 1.00 0.26 C HETATM 47 CG CGU A 4 5.228 4.976 -1.427 1.00 0.34 C HETATM 48 CD1 CGU A 4 6.332 5.928 -1.916 1.00 0.46 C HETATM 49 CD2 CGU A 4 4.001 5.791 -0.999 1.00 0.43 C HETATM 50 OE11 CGU A 4 6.319 6.262 -3.087 1.00 0.45 O HETATM 51 OE12 CGU A 4 7.177 6.301 -1.111 1.00 0.73 O HETATM 52 OE21 CGU A 4 4.107 7.003 -0.922 1.00 0.59 O HETATM 53 OE22 CGU A 4 2.972 5.180 -0.746 1.00 0.67 O HETATM 0 HG CGU A 4 4.958 4.301 -2.239 1.00 0.34 H new HETATM 0 HB3 CGU A 4 4.891 3.663 0.260 1.00 0.26 H new HETATM 0 HB2 CGU A 4 6.197 4.807 0.501 1.00 0.26 H new HETATM 0 HA CGU A 4 7.279 3.498 -1.577 1.00 0.22 H new ATOM 59 N LEU A 5 7.312 1.956 1.331 1.00 0.19 N ATOM 60 CA LEU A 5 8.212 1.572 2.448 1.00 0.20 C ATOM 61 C LEU A 5 9.162 0.481 1.954 1.00 0.19 C ATOM 62 O LEU A 5 10.350 0.510 2.223 1.00 0.27 O ATOM 63 CB LEU A 5 7.376 1.040 3.616 1.00 0.27 C ATOM 64 CG LEU A 5 6.773 2.213 4.401 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.406 2.591 3.824 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.606 1.813 5.869 1.00 0.51 C ATOM 0 H LEU A 5 6.386 1.529 1.358 1.00 0.19 H new ATOM 0 HA LEU A 5 8.784 2.437 2.785 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.582 0.394 3.242 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.998 0.432 4.273 1.00 0.27 H new ATOM 0 HG LEU A 5 7.443 3.069 4.323 1.00 0.36 H new ATOM 0 HD11 LEU A 5 4.990 3.424 4.390 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.520 2.883 2.780 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.734 1.736 3.890 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.178 2.646 6.427 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.943 0.951 5.938 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.579 1.557 6.289 1.00 0.51 H new ATOM 78 N ALA A 6 8.645 -0.475 1.223 1.00 0.19 N ATOM 79 CA ALA A 6 9.511 -1.571 0.695 1.00 0.25 C ATOM 80 C ALA A 6 10.701 -0.958 -0.055 1.00 0.24 C ATOM 81 O ALA A 6 11.847 -1.291 0.198 1.00 0.32 O ATOM 82 CB ALA A 6 8.699 -2.447 -0.262 1.00 0.31 C ATOM 0 H ALA A 6 7.659 -0.543 0.969 1.00 0.19 H new ATOM 0 HA ALA A 6 9.875 -2.181 1.522 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.331 -3.247 -0.648 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.851 -2.879 0.270 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.336 -1.840 -1.091 1.00 0.31 H new HETATM 88 N CGU A 7 10.435 -0.052 -0.965 1.00 0.19 N HETATM 89 CA CGU A 7 11.540 0.599 -1.722 1.00 0.22 C HETATM 90 C CGU A 7 12.529 1.205 -0.723 1.00 0.25 C HETATM 91 O CGU A 7 13.716 0.931 -0.758 1.00 0.33 O HETATM 92 CB CGU A 7 10.956 1.708 -2.602 1.00 0.24 C HETATM 93 CG CGU A 7 10.124 1.092 -3.754 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.130 2.132 -4.305 1.00 0.25 C HETATM 95 CD2 CGU A 7 11.050 0.650 -4.905 1.00 0.27 C HETATM 96 OE11 CGU A 7 8.595 1.898 -5.382 1.00 0.41 O HETATM 97 OE12 CGU A 7 8.911 3.135 -3.647 1.00 0.30 O HETATM 98 OE21 CGU A 7 10.529 0.214 -5.926 1.00 0.33 O HETATM 99 OE22 CGU A 7 12.255 0.751 -4.756 1.00 0.38 O HETATM 0 HG CGU A 7 9.585 0.231 -3.359 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.328 2.366 -2.002 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.760 2.320 -3.011 1.00 0.24 H new HETATM 0 HA CGU A 7 12.051 -0.132 -2.349 1.00 0.22 H new ATOM 105 N LYS A 8 12.039 2.015 0.181 1.00 0.23 N ATOM 106 CA LYS A 8 12.931 2.634 1.202 1.00 0.25 C ATOM 107 C LYS A 8 13.595 1.526 2.021 1.00 0.27 C ATOM 108 O LYS A 8 14.797 1.521 2.223 1.00 0.33 O ATOM 109 CB LYS A 8 12.098 3.535 2.119 1.00 0.27 C ATOM 110 CG LYS A 8 11.587 4.738 1.320 1.00 0.29 C ATOM 111 CD LYS A 8 10.370 5.349 2.024 1.00 0.34 C ATOM 112 CE LYS A 8 9.641 6.295 1.067 1.00 0.38 C ATOM 113 NZ LYS A 8 9.249 5.540 -0.160 1.00 0.32 N1+ ATOM 0 H LYS A 8 11.055 2.274 0.254 1.00 0.23 H new ATOM 0 HA LYS A 8 13.700 3.233 0.714 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.259 2.976 2.533 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.702 3.873 2.961 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.376 5.484 1.224 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.317 4.428 0.311 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.695 4.560 2.355 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.687 5.891 2.915 1.00 0.34 H new ATOM 0 HE2 LYS A 8 8.758 6.712 1.550 1.00 0.38 H new ATOM 0 HE3 LYS A 8 10.286 7.133 0.803 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.298 5.835 -0.460 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 9.929 5.738 -0.921 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 9.246 4.521 0.046 1.00 0.32 H new ATOM 127 N ALA A 9 12.822 0.578 2.483 1.00 0.26 N ATOM 128 CA ALA A 9 13.401 -0.539 3.283 1.00 0.28 C ATOM 129 C ALA A 9 14.449 -1.292 2.450 1.00 0.24 C ATOM 130 O ALA A 9 15.476 -1.717 2.959 1.00 0.24 O ATOM 131 CB ALA A 9 12.281 -1.501 3.692 1.00 0.32 C ATOM 0 H ALA A 9 11.813 0.530 2.340 1.00 0.26 H new ATOM 0 HA ALA A 9 13.881 -0.134 4.174 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.700 -2.319 4.277 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.543 -0.967 4.291 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.802 -1.902 2.799 1.00 0.32 H new HETATM 137 N CGU A 10 14.210 -1.472 1.178 1.00 0.24 N HETATM 138 CA CGU A 10 15.194 -2.197 0.349 1.00 0.23 C HETATM 139 C CGU A 10 16.381 -1.270 0.036 1.00 0.20 C HETATM 140 O CGU A 10 17.524 -1.657 0.175 1.00 0.20 O HETATM 141 CB CGU A 10 14.515 -2.693 -0.938 1.00 0.26 C HETATM 142 CG CGU A 10 15.601 -3.118 -1.921 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.061 -3.207 -3.355 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.180 -4.496 -1.535 1.00 0.27 C HETATM 145 OE11 CGU A 10 15.876 -3.402 -4.251 1.00 0.38 O HETATM 146 OE12 CGU A 10 13.861 -3.088 -3.538 1.00 0.35 O HETATM 147 OE21 CGU A 10 16.816 -5.109 -2.387 1.00 0.30 O HETATM 148 OE22 CGU A 10 15.990 -4.915 -0.403 1.00 0.30 O HETATM 0 HG CGU A 10 16.381 -2.357 -1.876 1.00 0.25 H new HETATM 0 HB3 CGU A 10 13.853 -3.530 -0.719 1.00 0.26 H new HETATM 0 HB2 CGU A 10 13.899 -1.904 -1.370 1.00 0.26 H new HETATM 0 HA CGU A 10 15.573 -3.065 0.889 1.00 0.23 H new ATOM 154 N PHE A 11 16.131 -0.042 -0.350 1.00 0.22 N ATOM 155 CA PHE A 11 17.259 0.896 -0.630 1.00 0.21 C ATOM 156 C PHE A 11 18.024 1.104 0.674 1.00 0.19 C ATOM 157 O PHE A 11 19.235 1.194 0.689 1.00 0.21 O ATOM 158 CB PHE A 11 16.681 2.213 -1.181 1.00 0.26 C ATOM 159 CG PHE A 11 17.371 3.430 -0.596 1.00 0.30 C ATOM 160 CD1 PHE A 11 18.133 4.263 -1.422 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.210 3.750 0.756 1.00 0.33 C ATOM 162 CE1 PHE A 11 18.731 5.414 -0.893 1.00 0.47 C ATOM 163 CE2 PHE A 11 17.816 4.893 1.286 1.00 0.42 C ATOM 164 CZ PHE A 11 18.574 5.728 0.460 1.00 0.49 C ATOM 0 H PHE A 11 15.198 0.348 -0.482 1.00 0.22 H new ATOM 0 HA PHE A 11 17.946 0.499 -1.377 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.782 2.226 -2.266 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.615 2.261 -0.960 1.00 0.26 H new ATOM 0 HD1 PHE A 11 18.260 4.019 -2.466 1.00 0.38 H new ATOM 0 HD2 PHE A 11 16.615 3.112 1.393 1.00 0.33 H new ATOM 0 HE1 PHE A 11 19.315 6.060 -1.532 1.00 0.47 H new ATOM 0 HE2 PHE A 11 17.699 5.131 2.333 1.00 0.42 H new ATOM 0 HZ PHE A 11 19.038 6.615 0.867 1.00 0.49 H new ATOM 174 N ALA A 12 17.322 1.148 1.776 1.00 0.20 N ATOM 175 CA ALA A 12 18.000 1.323 3.087 1.00 0.20 C ATOM 176 C ALA A 12 18.993 0.179 3.294 1.00 0.17 C ATOM 177 O ALA A 12 20.001 0.339 3.945 1.00 0.21 O ATOM 178 CB ALA A 12 16.954 1.306 4.205 1.00 0.24 C ATOM 0 H ALA A 12 16.306 1.070 1.821 1.00 0.20 H new ATOM 0 HA ALA A 12 18.531 2.275 3.105 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.448 1.434 5.168 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.244 2.118 4.051 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.424 0.353 4.193 1.00 0.24 H new ATOM 184 N ARG A 13 18.716 -0.975 2.747 1.00 0.17 N ATOM 185 CA ARG A 13 19.653 -2.125 2.922 1.00 0.19 C ATOM 186 C ARG A 13 20.853 -1.988 1.971 1.00 0.19 C ATOM 187 O ARG A 13 21.986 -1.863 2.401 1.00 0.24 O ATOM 188 CB ARG A 13 18.904 -3.427 2.623 1.00 0.23 C ATOM 189 CG ARG A 13 18.032 -3.804 3.824 1.00 0.27 C ATOM 190 CD ARG A 13 16.942 -4.782 3.381 1.00 0.31 C ATOM 191 NE ARG A 13 15.724 -4.014 2.989 1.00 0.28 N ATOM 192 CZ ARG A 13 14.633 -4.637 2.678 1.00 0.30 C ATOM 193 NH1 ARG A 13 14.494 -5.155 1.502 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 13.683 -4.738 3.545 1.00 0.31 N ATOM 0 H ARG A 13 17.885 -1.171 2.189 1.00 0.17 H new ATOM 0 HA ARG A 13 20.023 -2.135 3.947 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.285 -3.306 1.734 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.614 -4.226 2.411 1.00 0.23 H new ATOM 0 HG2 ARG A 13 18.645 -4.256 4.604 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.580 -2.910 4.253 1.00 0.27 H new ATOM 0 HD2 ARG A 13 17.294 -5.382 2.542 1.00 0.31 H new ATOM 0 HD3 ARG A 13 16.706 -5.473 4.190 1.00 0.31 H new ATOM 0 HE ARG A 13 15.751 -2.995 2.966 1.00 0.28 H new ATOM 0 HH11 ARG A 13 15.245 -5.073 0.817 1.00 0.40 H new ATOM 0 HH12 ARG A 13 13.633 -5.646 1.259 1.00 0.40 H new ATOM 0 HH21 ARG A 13 13.793 -4.328 4.472 1.00 0.31 H new ATOM 0 HH22 ARG A 13 12.822 -5.228 3.303 1.00 0.31 H new HETATM 208 N CGU A 14 20.614 -2.025 0.685 1.00 0.17 N HETATM 209 CA CGU A 14 21.732 -1.920 -0.298 1.00 0.20 C HETATM 210 C CGU A 14 22.543 -0.637 -0.083 1.00 0.21 C HETATM 211 O CGU A 14 23.747 -0.635 -0.227 1.00 0.27 O HETATM 212 CB CGU A 14 21.150 -1.927 -1.717 1.00 0.19 C HETATM 213 CG CGU A 14 20.623 -3.331 -2.045 1.00 0.23 C HETATM 214 CD1 CGU A 14 19.156 -3.405 -1.642 1.00 0.23 C HETATM 215 CD2 CGU A 14 20.726 -3.620 -3.557 1.00 0.27 C HETATM 216 OE11 CGU A 14 18.340 -2.903 -2.397 1.00 0.24 O HETATM 217 OE12 CGU A 14 18.872 -3.963 -0.600 1.00 0.28 O HETATM 218 OE21 CGU A 14 21.749 -3.298 -4.133 1.00 0.32 O HETATM 219 OE22 CGU A 14 19.772 -4.167 -4.115 1.00 0.36 O HETATM 0 HG CGU A 14 21.220 -4.064 -1.503 1.00 0.23 H new HETATM 0 HB3 CGU A 14 20.345 -1.197 -1.795 1.00 0.19 H new HETATM 0 HB2 CGU A 14 21.915 -1.636 -2.437 1.00 0.19 H new HETATM 0 HA CGU A 14 22.400 -2.769 -0.157 1.00 0.20 H new ATOM 225 N LEU A 15 21.908 0.455 0.236 1.00 0.20 N ATOM 226 CA LEU A 15 22.668 1.721 0.426 1.00 0.25 C ATOM 227 C LEU A 15 23.215 1.822 1.860 1.00 0.26 C ATOM 228 O LEU A 15 24.074 2.634 2.142 1.00 0.31 O ATOM 229 CB LEU A 15 21.749 2.908 0.097 1.00 0.27 C ATOM 230 CG LEU A 15 21.591 3.018 -1.428 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.472 2.092 -1.904 1.00 0.40 C ATOM 232 CD2 LEU A 15 21.249 4.458 -1.801 1.00 0.28 C ATOM 0 H LEU A 15 20.900 0.526 0.373 1.00 0.20 H new ATOM 0 HA LEU A 15 23.526 1.735 -0.247 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.775 2.770 0.566 1.00 0.27 H new ATOM 0 HB3 LEU A 15 22.169 3.830 0.499 1.00 0.27 H new ATOM 0 HG LEU A 15 22.526 2.726 -1.906 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.366 2.176 -2.986 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.715 1.062 -1.642 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.535 2.377 -1.425 1.00 0.40 H new ATOM 0 HD21 LEU A 15 21.137 4.537 -2.882 1.00 0.28 H new ATOM 0 HD22 LEU A 15 20.316 4.747 -1.317 1.00 0.28 H new ATOM 0 HD23 LEU A 15 22.050 5.120 -1.470 1.00 0.28 H new ATOM 244 N ALA A 16 22.747 1.002 2.765 1.00 0.27 N ATOM 245 CA ALA A 16 23.273 1.069 4.166 1.00 0.30 C ATOM 246 C ALA A 16 24.701 0.511 4.220 1.00 0.27 C ATOM 247 O ALA A 16 25.535 0.997 4.956 1.00 0.35 O ATOM 248 CB ALA A 16 22.381 0.250 5.101 1.00 0.38 C ATOM 0 H ALA A 16 22.031 0.295 2.600 1.00 0.27 H new ATOM 0 HA ALA A 16 23.277 2.111 4.485 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.772 0.305 6.117 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.367 0.650 5.080 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.368 -0.789 4.773 1.00 0.38 H new ATOM 254 N ASN A 17 24.990 -0.515 3.461 1.00 0.29 N ATOM 255 CA ASN A 17 26.368 -1.101 3.500 1.00 0.40 C ATOM 256 C ASN A 17 27.389 -0.119 2.903 1.00 0.39 C ATOM 257 O ASN A 17 28.582 -0.347 2.959 1.00 0.48 O ATOM 258 CB ASN A 17 26.391 -2.423 2.717 1.00 0.53 C ATOM 259 CG ASN A 17 26.586 -2.155 1.223 1.00 0.39 C ATOM 260 OD1 ASN A 17 25.706 -2.404 0.431 1.00 0.64 O ATOM 261 ND2 ASN A 17 27.711 -1.658 0.803 1.00 0.63 N ATOM 0 H ASN A 17 24.340 -0.970 2.821 1.00 0.29 H new ATOM 0 HA ASN A 17 26.639 -1.292 4.538 1.00 0.40 H new ATOM 0 HB2 ASN A 17 27.196 -3.058 3.087 1.00 0.53 H new ATOM 0 HB3 ASN A 17 25.458 -2.964 2.877 1.00 0.53 H new ATOM 0 HD21 ASN A 17 27.850 -1.479 -0.192 1.00 0.63 H new ATOM 0 HD22 ASN A 17 28.455 -1.447 1.468 1.00 0.63 H new ATOM 268 N TYR A 18 26.938 0.966 2.331 1.00 0.36 N ATOM 269 CA TYR A 18 27.887 1.950 1.733 1.00 0.42 C ATOM 270 C TYR A 18 28.525 2.796 2.847 1.00 0.50 C ATOM 271 O TYR A 18 28.765 3.973 2.679 1.00 0.63 O ATOM 272 CB TYR A 18 27.118 2.861 0.762 1.00 0.40 C ATOM 273 CG TYR A 18 26.912 2.162 -0.570 1.00 0.37 C ATOM 274 CD1 TYR A 18 26.239 0.933 -0.629 1.00 0.61 C ATOM 275 CD2 TYR A 18 27.395 2.747 -1.749 1.00 0.51 C ATOM 276 CE1 TYR A 18 26.053 0.294 -1.862 1.00 0.70 C ATOM 277 CE2 TYR A 18 27.205 2.105 -2.980 1.00 0.58 C ATOM 278 CZ TYR A 18 26.536 0.880 -3.035 1.00 0.59 C ATOM 279 OH TYR A 18 26.353 0.249 -4.246 1.00 0.75 O ATOM 0 H TYR A 18 25.952 1.213 2.252 1.00 0.36 H new ATOM 0 HA TYR A 18 28.674 1.423 1.194 1.00 0.42 H new ATOM 0 HB2 TYR A 18 26.153 3.129 1.192 1.00 0.40 H new ATOM 0 HB3 TYR A 18 27.669 3.789 0.611 1.00 0.40 H new ATOM 0 HD1 TYR A 18 25.864 0.479 0.276 1.00 0.61 H new ATOM 0 HD2 TYR A 18 27.914 3.693 -1.708 1.00 0.51 H new ATOM 0 HE1 TYR A 18 25.536 -0.653 -1.906 1.00 0.70 H new ATOM 0 HE2 TYR A 18 27.576 2.558 -3.887 1.00 0.58 H new ATOM 0 HH TYR A 18 26.748 0.791 -4.960 1.00 0.75 H new HETATM 289 N NH2 A 19 28.814 2.238 3.986 1.00 0.48 N TER 292 NH2 A 19